Materials Data on Ta4AlN3 by Materials Project

doi:10.17188/1757487

Title: Materials Data on Ta4AlN3 by Materials Project

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Abstract

Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1105475

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ta4AlN3; Al-N-Ta

OSTI Identifier:: 1757487

DOI:: https://doi.org/10.17188/1757487

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                    The Materials Project. Materials Data on Ta4AlN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757487.

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                    The Materials Project. Materials Data on Ta4AlN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757487

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                    The Materials Project. 2020.  
"Materials Data on Ta4AlN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757487.  https://www.osti.gov/servlets/purl/1757487. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757487,

  title        = {Materials Data on Ta4AlN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six N atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ta–Al bond lengths are 2.83 Å. All Ta–N bond lengths are 2.20 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Ta atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 2°.},

  doi          = {10.17188/1757487},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757487

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